[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C18H22N4O2 — CID 40976018

IUPAC[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESC[C@H]1CCc2onc(C(=O)N3CCN(c4ccccn4)CC3)c2C1
InChIInChI=1S/C18H22N4O2/c1-13-5-6-15-14(12-13)17(20-24-15)18(23)22-10-8-21(9-11-22)16-4-2-3-7-19-16/h2-4,7,13H,5-6,8-12H2,1H3/t13-/m0/s1
InChIKeyMPOUSEYUTCZJGC-ZDUSSCGKSA-N
MW326.40 g/mol
LogP2.16
Rot. Bonds2

About [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 40976018) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID40976018
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESC[C@H]1CCc2onc(C(=O)N3CCN(c4ccccn4)CC3)c2C1
InChIInChI=1S/C18H22N4O2/c1-13-5-6-15-14(12-13)17(20-24-15)18(23)22-10-8-21(9-11-22)16-4-2-3-7-19-16/h2-4,7,13H,5-6,8-12H2,1H3/t13-/m0/s1
InChIKeyMPOUSEYUTCZJGC-ZDUSSCGKSA-N
XLogP2.16
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19333617
(5R)-5-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40651666
[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41139801
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
CID 92706694
(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110389044
(4-methylpiperidin-1-yl)-[5-(4-pyridin-2-ylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109275060
(4-methylpiperidin-1-yl)-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]methanone
CID 109113370
[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109364142
[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16594851
[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 126469064
(3,4-dimethoxy-2-pyridinyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 166391089
(4-methyl-1,3-thiazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854807

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 40976018) is [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is C[C@H]1CCc2onc(C(=O)N3CCN(c4ccccn4)CC3)c2C1.
What is the InChIKey of [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MPOUSEYUTCZJGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-5-6-15-14(12-13)17(20-24-15)18(23)22-10-8-21(9-11-22)16-4-2-3-7-19-16/h2-4,7,13H,5-6,8-12H2,1H3/t13-/m0/s1.
What are the key properties of [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 40976018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).